[molpro-user] ddr

Leila Zeidabadi lzeidabadi at yahoo.com
Thu May 30 11:49:19 BST 2013

Dear molpro users,
i am caluclating nonadiabatic coupling matrix elemant of some  molecule as given according to the
example mentioned in the manual and i am getting  zero  in the output

advance thanks and a lot of appreciation for the users whu help me in
getting out of zero 

basis=VDZ                                                   !use cc-pVDZ basis set 
r=[11.0,11.5,12.0,12.5]                       !define bond distances 
dr=0.1                                                           !define increment 
geometry={c1;c2,c1,r1;h,c1,r2,c2,theta}     !Z-matrix geometry input 
theta=71.65,r1=2.37,r2=3.98                        !reference geometry 
r2c2h=3.98                                                 !first calculation at R=3.98
{hf;occ,6,1}                                                !SCF 
{multi;closed,4;                                          !CASSCF, 4 inactive orbitals 
wf,13,2,1;state,2;                                       !1B2 and 2A1 states 
orbital,2140.2}                                           !dump orbitals to record 2140.2 
do i=1,#r                                                       !loop over geometries 
r2c2h=r(i)                                                    !set bond distance 
{multi;closed,4;                                             !CASSCF, 4 inactive orbitals 
wf,13,2,1;state,2;                                         !1B2 and 2A1 states 
orbital,2140.2}                                               !Overwrite previous orbitals by present ones 


    11.0      0.0      0.0      0.0     0.0
    11.5      0.0      0.0      0.0     0.0
    12.0      0.0      0.0      0.0     0.0
    12.5      0.0      0.0      0.0     0.0
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